Simulation of annealed polyelectrolytes in poor solvents

We present (semi-)grand canonical Monte Carlo simulations on annealed polyelectrolytes in poor solvent. Increasing the chemical potential of the charges, which is equal to the pH of the solution except for a trivial additive constant, in rather poor solvents, we find the first-order phase transition between a weakly charged globule and a highly charged extended chain predicted by theory. In the close-to-Q -point regime, we investigate under which conditions pearl-necklace structures are stable. Most of the pearl-necklace parameters are found to obey the scaling relations predicted for quenched polyelectrolytes. However, similarly to the behavior known for this class of polyelectrolytes we obtain large fluctuations in pearl number and size. In agreement with theoretical predictions we find a non-uniform charge distribution between pearls and strings